%chk=000040107.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000040107

0 1
 S    2.349300      0.3287000      -2.027800    
 N   -1.054600      -1.660200     -0.2388000    
 N   -3.808100      -2.394900     -0.2026000    
 N    4.510100      0.1684000     -0.4776000    
 C   -1.828800      -1.647000      -1.479400    
 C   -1.552200      -2.572800      0.7899000    
 C   -3.309000      -1.410300      -1.173400    
 C   -3.038300      -2.315700       1.047000    
 C   0.1393000      -1.010500     -0.1193000    
 C   9.7900003E-02  0.4620000     -0.3415000    
 C   -5.231800      -2.184900      5.6499999E-02
 C    1.271800      -1.671300      0.2001000    
 C  -0.9053000       1.209600      0.3070000    
 C   0.9956000       1.146900      -1.186900    
 C   -1.024300       2.586600      0.1120000    
 C   -2.098400       3.348500      0.8125000    
 C    2.632500      -1.130200      0.3350000    
 C   0.8623000       2.531300      -1.382700    
 C  -0.1438000       3.246100     -0.7362000    
 C    3.230600     -0.2689000     -0.5910000    
 C   -1.952500       3.297600       2.345100    
 C   -3.510000       2.884500      0.4065000    
 C    3.417300      -1.561600       1.411100    
 C    4.727900      -1.119700       1.548700    
 C    5.222600     -0.2621000      0.5857000    
 H   -1.698800      -2.609500      -1.990600    
 H   -1.478000     -0.8737000      -2.173300    
 H   -1.009600      -2.442000       1.734500    
 H   -1.394900      -3.608800      0.4643000    
 H   -3.450600     -0.3888000     -0.7967000    
 H   -3.871200      -1.493500      -2.111300    
 H   -3.400000      -3.068800       1.757500    
 H   -3.166300      -1.331900       1.518200    
 H   -5.434200      -1.196100      0.4838000    
 H   -5.612700      -2.944300      0.7483000    
 H   -5.809700      -2.285400     -0.8689000    
 H    1.216500      -2.745400      0.3775000    
 H   -1.599200      0.7049000      0.9766000    
 H   -2.025500       4.407200      0.5282000    
 H    1.546400       3.070900      -2.034200    
 H  -0.2211000       4.317000     -0.9026000    
 H   -2.696900       3.943800       2.822900    
 H  -0.9596000       3.643700       2.653000    
 H   -2.090800       2.284100       2.736900    
 H   -3.711200       1.856100      0.7257000    
 H   -3.636700       2.928800     -0.6810000    
 H   -4.270900       3.528600      0.8605000    
 H    3.012900      -2.246100       2.153800    
 H    5.341800      -1.442500       2.381500    
 H    6.239400      0.1118000      0.6424000    


%chk=000040107-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000040107

0 1
S 2.429781 0.302454 -2.011144
N -1.216665 -1.395638 -0.026449
N -3.805187 -2.680647 -0.177610
N 4.610821 -0.005984 -0.411838
C -2.121041 -1.180419 -1.189950
C -1.444847 -2.702073 0.622008
C -3.590479 -1.344990 -0.777521
C -2.930012 -2.859517 1.001089
C 0.085727 -0.833889 -0.073586
C 0.108060 0.632907 -0.374022
C -5.223657 -2.950975 0.122617
C 1.196358 -1.566610 0.311441
C -0.900325 1.452638 0.205271
C 1.095524 1.261241 -1.179620
C -0.968621 2.846886 -0.017518
C -2.075233 3.694598 0.616069
C 2.595614 -1.146045 0.441575
C 1.052242 2.655719 -1.401915
C 0.023111 3.439689 -0.839525
C 3.297765 -0.317484 -0.495367
C -1.990738 3.677578 2.165962
C -3.482784 3.248342 0.136882
C 3.397470 -1.687104 1.491859
C 4.769160 -1.381906 1.586947
C 5.339932 -0.528696 0.615508
H -1.886047 -1.921689 -1.985629
H -1.953535 -0.172163 -1.599444
H -0.838511 -2.755575 1.543769
H -1.145498 -3.543476 -0.044061
H -3.866015 -0.522113 -0.065392
H -4.232657 -1.248854 -1.672571
H -3.087875 -3.874213 1.412402
H -3.172894 -2.120038 1.809004
H -5.655843 -2.256311 0.887197
H -5.334728 -3.984224 0.497663
H -5.822156 -2.857232 -0.801143
H 1.030111 -2.610940 0.603450
H -1.641028 0.957638 0.843750
H -1.924533 4.741740 0.284190
H 1.832237 3.116224 -2.016266
H -0.003203 4.519273 -1.031571
H -2.764409 4.335183 2.604466
H -1.001551 4.022870 2.516266
H -2.151142 2.656676 2.559969
H -3.694413 2.206917 0.445337
H -3.565903 3.299524 -0.963875
H -4.265550 3.895572 0.574407
H 2.925332 -2.345664 2.230306
H 5.386106 -1.791656 2.392786
H 6.400931 -0.257343 0.640727


